4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

C18H22N4O4S — CID 9187044

IUPAC4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-19-27(25,26)16-7-8-17(18(13-16)22(23)24)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3
InChIKeyFOWNDCHSFBEGLT-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.83
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9187044) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9187044
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-19-27(25,26)16-7-8-17(18(13-16)22(23)24)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3
InChIKeyFOWNDCHSFBEGLT-UHFFFAOYSA-N
XLogP1.83
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 9187044) is 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FOWNDCHSFBEGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-19-27(25,26)16-7-8-17(18(13-16)22(23)24)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9187044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).